propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C25H27N5O4S3 — CID 19723919

About propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19723919) has the molecular formula C25H27N5O4S3 and a molecular weight of 557.72 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
• PubChem CID: 19723919
• Molecular Formula: C25H27N5O4S3
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.12
• IUPAC Name: propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
• SMILES: Cc1c(C(N)=O)sc(NC(=O)CSc2nnc(-c3csc4ccccc34)n2C(C)C)c1C(=O)OC(C)C
• InChI: InChI=1S/C25H27N5O4S3/c1-12(2)30-22(16-10-35-17-9-7-6-8-15(16)17)28-29-25(30)36-11-18(31)27-23-19(24(33)34-13(3)4)14(5)20(37-23)21(26)32/h6-10,12-13H,11H2,1-5H3,(H2,26,32)(H,27,31)
• InChIKey: CPJGYTJYJVBQQV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19723919) is propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)CSc2nnc(-c3csc4ccccc34)n2C(C)C)c1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?

The InChIKey is CPJGYTJYJVBQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S3/c1-12(2)30-22(16-10-35-17-9-7-6-8-15(16)17)28-29-25(30)36-11-18(31)27-23-19(24(33)34-13(3)4)14(5)20(37-23)21(26)32/h6-10,12-13H,11H2,1-5H3,(H2,26,32)(H,27,31).

What are the key properties of propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?

propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 557.72 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19723919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).